A new model to predict thermodynamic properties of molecules and free-radicals; new horizons for the modelling of liquid oxidation and supercritical combustion
Résumé
Automatic kinetic mechanism generators used in detailed kinetic modeling of combustion processes can provide data for ideal gas phase only. To adapt this data to supercritical phases, diffusion and solvation corrections similar to those required for the liquid phase must be applied. In this study, a flexible framework for the calculation of the solvation correction is proposed, based on a cubic equation of state (tc-PR) combined with a quantum-based continuum solvation model (COSMO-RS) through an advanced mixing rule. The proposed model allows high throughput and accurate computations of solvation quantities of molecules in liquid and supercritical environments, and can be applied on free radicals, for the first time in the literature.